Materials Data on CeErS3 by Materials Project

Abstract

ErCeS3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Er–S bond distances ranging from 2.62–2.76 Å. In the second Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Er–S bond distances ranging from 2.64–2.77 Å. In the third Er3+ site, Er3+ is bonded to seven S2- atoms to form a mixture of distorted face, edge, and corner-sharing ErS7 pentagonal bipyramids. There are a spread of Er–S bond distances ranging from 2.72–2.95 Å. In the fourth Er3+ site, Er3+ is bonded to seven S2- atoms to form a mixture of distorted face, edge, and corner-sharing ErS7 pentagonal bipyramids. There are a spread of Er–S bond distances ranging from 2.70–2.95 Å. There are four inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ce–S bond distances ranging from 2.87–2.98 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.81–3.31 Å. In the third Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.87–2.95 Å. In the fourth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.86–3.11 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Er3+ and three equivalent Ce3+ atoms to form distorted SCe3Er2 trigonal bipyramids that share corners with six SCe4Er square pyramids, corners with two equivalent SCe2Er2 tetrahedra, corners with two equivalent SCe2Er2 trigonal pyramids, edges with four SCe4Er square pyramids, edges with four equivalent SCe3Er2 trigonal bipyramids, and an edgeedge with one SCe2Er2 trigonal pyramid. In the second S2- site, S2- is bonded to two equivalent Er3+ and two Ce3+ atoms to form distorted SCe2Er2 trigonal pyramids that share corners with two equivalent SCe4Er square pyramids, corners with two equivalent SCe2Er2 tetrahedra, corners with six SCe3Er2 trigonal bipyramids, corners with two equivalent SCe2Er2 trigonal pyramids, edges with two equivalent SCe4Er square pyramids, and edges with three SCe3Er2 trigonal bipyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Er3+ and two Ce3+ atoms. In the fourth S2- site, S2- is bonded to four Er3+ and one Ce3+ atom to form distorted SCeEr4 trigonal bipyramids that share corners with two equivalent SCe2Er2 tetrahedra, corners with six SCe2Er3 trigonal bipyramids, edges with two equivalent SCe4Er square pyramids, and edges with five SCeEr4 trigonal bipyramids. In the fifth S2- site, S2- is bonded to three equivalent Er3+ and two equivalent Ce3+ atoms to form distorted SCe2Er3 trigonal bipyramids that share corners with four equivalent SCe4Er square pyramids, corners with six SCeEr4 trigonal bipyramids, corners with two equivalent SCe2Er2 trigonal pyramids, edges with six SCe2Er3 trigonal bipyramids, and a faceface with one SCe4Er square pyramid. In the sixth S2- site, S2- is bonded to one Er3+ and four Ce3+ atoms to form distorted SCe4Er square pyramids that share corners with two equivalent SCe2Er3 square pyramids, a cornercorner with one SCe2Er2 tetrahedra, corners with six SCe3Er2 trigonal bipyramids, edges with three SCe4Er square pyramids, edges with five SCe3Er2 trigonal bipyramids, and edges with two equivalent SCe2Er2 trigonal pyramids. In the seventh S2- site, S2- is bonded to two Er3+ and two equivalent Ce3+ atoms to form SCe2Er2 tetrahedra that share corners with six SCe4Er square pyramids, corners with two equivalent SCe2Er2 tetrahedra, corners with six SCe3Er2 trigonal bipyramids, corners with two equivalent SCe2Er2 trigonal pyramids, an edgeedge with one SCe4Er square pyramid, and an edgeedge with one SCe4Er trigonal bipyramid. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to four Er3+ and one Ce3+ atom. In the ninth S2- site, S2- is bonded to one Er3+ and four Ce3+ atoms to form distorted SCe4Er trigonal bipyramids that share corners with four SCe4Er square pyramids, corners with two equivalent SCe2Er2 tetrahedra, corners with two equivalent SCe4Er trigonal bipyramids, corners with two equivalent SCe2Er2 trigonal pyramids, edges with two SCe4Er square pyramids, an edgeedge with one SCe2Er2 tetrahedra, edges with four SCeEr4 trigonal bipyramids, and a faceface with one SCe4Er trigonal bipyramid. In the tenth S2- site, S2- is bonded to one Er3+ and four Ce3+ atoms to form distorted SCe4Er trigonal bipyramids that share corners with four SCe4Er square pyramids, corners with six SCeEr4 trigonal bipyramids, edges with two SCe4Er square pyramids, edges with three SCe2Er3 trigonal bipyramids, edges with two equivalent SCe2Er2 trigonal pyramids, and a faceface with one SCe4Er trigonal bipyramid. In the eleventh S2- site, S2- is bonded to one Er3+ and four Ce3+ atoms to form distorted SCe4Er square pyramids that share corners with two equivalent SCe2Er2 tetrahedra, corners with eight SCe2Er3 trigonal bipyramids, corners with two equivalent SCe2Er2 trigonal pyramids, edges with two equivalent SCe4Er square pyramids, an edgeedge with one SCe2Er2 tetrahedra, edges with four SCeEr4 trigonal bipyramids, and a faceface with one SCe2Er3 trigonal bipyramid. In the twelfth S2- site, S2- is bonded to three equivalent Er3+ and two equivalent Ce3+ atoms to form distorted SCe2Er3 square pyramids that share corners with two equivalent SCe4Er square pyramids, corners with three equivalent SCe2Er2 tetrahedra, corners with four equivalent SCe3Er2 trigonal bipyramids, edges with five SCe4Er square pyramids, and an edgeedge with one SCe3Er2 trigonal bipyramid.